#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/81/1508172.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1508172
loop_
_publ_author_name
'Kissel, Patrick'
'Erni, Rolf'
'Schweizer, W. Bernd'
'Rossell, Marta D.'
'King, Benjamin T.'
'Bauer, Thomas'
'Götzinger, Stephan'
'Schlüter, A Dieter'
'Sakamoto, Junji'
_publ_section_title
;
 A two-dimensional polymer prepared by organic synthesis.
;
_journal_issue                   4
_journal_name_full               'Nature chemistry'
_journal_page_first              287
_journal_page_last               291
_journal_paper_doi               10.1038/nchem.1265
_journal_volume                  4
_journal_year                    2012
_chemical_compound_source        'MAT ETH Zurich'
_chemical_formula_moiety         'C126 H78 O6, 5(C4 H8 O)'
_chemical_formula_sum            'C146 H118 O11'
_chemical_formula_weight         2048.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 90.000(2)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            2
_cell_length_a                   22.205(3)
_cell_length_b                   22.2050(17)
_cell_length_c                   12.5090(11)
_cell_measurement_reflns_used    83861
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.980
_cell_measurement_theta_min      2.910
_cell_volume                     5341.4(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01612
_diffrn_orient_matrix_UB_12      -0.00660
_diffrn_orient_matrix_UB_13      -0.01931
_diffrn_orient_matrix_UB_21      -0.03187
_diffrn_orient_matrix_UB_22      -0.02649
_diffrn_orient_matrix_UB_23      -0.01758
_diffrn_orient_matrix_UB_31      -0.02699
_diffrn_orient_matrix_UB_32      0.06138
_diffrn_orient_matrix_UB_33      -0.04353
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16095
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .06
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         6845
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      3.145
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.1362
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3889
_refine_ls_wR_factor_ref         0.3989
_reflns_number_gt                5663
_reflns_number_total             6845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1265-s2.cif
_cod_data_source_block           A
_cod_database_code               1508172
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O40 O 0.15491(13) 0.52308(13) 0.14894(18) 0.0706(7) Uani 1 1 d . . .
O42 O 0.22307(14) 0.47789(14) 0.1885(2) 0.0812(7) Uani 1 1 d . . .
C1 C 0.0799(2) 0.2740(2) 0.8910(3) 0.0744(9) Uani 1 1 d . . .
C2 C 0.0676(2) 0.2758(2) 0.7973(3) 0.0755(9) Uani 1 1 d . . .
C3 C 0.04634(18) 0.27442(19) 0.6894(3) 0.0708(9) Uani 1 1 d . . .
C4 C 0.00458(18) 0.20965(19) 0.6394(3) 0.0718(9) Uani 1 1 d . . .
H4 H -0.0066 0.1681 0.6769 0.086 Uiso 1 1 calc R . .
C5 C -0.02023(19) 0.2053(2) 0.5374(3) 0.0738(9) Uani 1 1 d . . .
C6 C -0.00433(18) 0.26616(19) 0.4845(3) 0.0697(8) Uani 1 1 d . . .
H6 H -0.0227 0.2634 0.4149 0.084 Uiso 1 1 calc R . .
C7 C 0.03819(17) 0.33219(18) 0.5303(3) 0.0665(8) Uani 1 1 d . . .
C8 C 0.06322(18) 0.33491(19) 0.6329(3) 0.0704(9) Uani 1 1 d . . .
H8 H 0.0924 0.3788 0.6653 0.084 Uiso 1 1 calc R . .
C9 C -0.0658(2) 0.1370(2) 0.4847(3) 0.0872(11) Uani 1 1 d . . .
H9A H -0.0554 0.1409 0.4080 0.131 Uiso 1 1 calc R . .
H9B H -0.1146 0.1236 0.4952 0.131 Uiso 1 1 calc R . .
H9C H -0.0572 0.1016 0.5162 0.131 Uiso 1 1 calc R . .
C10 C 0.05662(17) 0.39630(18) 0.4684(3) 0.0669(8) Uani 1 1 d . . .
C11 C 0.06452(17) 0.39711(19) 0.3577(3) 0.0685(8) Uani 1 1 d . . .
H11 H 0.0560 0.3558 0.3219 0.082 Uiso 1 1 calc R . .
C12 C 0.08459(17) 0.45700(19) 0.2994(3) 0.0699(9) Uani 1 1 d . . .
C13 C 0.48310(19) 0.5795(2) 0.3517(3) 0.0699(8) Uani 1 1 d . . .
H13 H 0.4423 0.5515 0.3110 0.084 Uiso 1 1 calc R . .
C14 C 0.48089(18) 0.57112(19) 0.4618(3) 0.0690(8) Uani 1 1 d . . .
C15 C 0.54256(18) 0.61192(19) 0.5195(3) 0.0675(8) Uani 1 1 d . . .
H15 H 0.5426 0.6064 0.5948 0.081 Uiso 1 1 calc R . .
C16 C 0.41419(18) 0.52118(19) 0.5168(3) 0.0694(9) Uani 1 1 d . . .
C17 C 0.3514(2) 0.4941(2) 0.4625(3) 0.0794(10) Uani 1 1 d . . .
H17 H 0.3517 0.5065 0.3897 0.095 Uiso 1 1 calc R . .
C18 C 0.2877(2) 0.4494(2) 0.5112(3) 0.0820(10) Uani 1 1 d . . .
C19 C 0.2872(2) 0.4310(2) 0.6162(3) 0.0792(10) Uani 1 1 d . . .
H19 H 0.2443 0.3997 0.6498 0.095 Uiso 1 1 calc R . .
C20 C 0.34874(19) 0.4575(2) 0.6736(3) 0.0712(9) Uani 1 1 d . . .
C21 C 0.41148(19) 0.5015(2) 0.6234(3) 0.0714(9) Uani 1 1 d . . .
H21 H 0.4536 0.5187 0.6626 0.086 Uiso 1 1 calc R . .
C22 C 0.2205(2) 0.4264(3) 0.4512(4) 0.1021(15) Uani 1 1 d . . .
H22A H 0.2046 0.4599 0.4635 0.153 Uiso 1 1 calc R . .
H22B H 0.1850 0.3804 0.4766 0.153 Uiso 1 1 calc R . .
H22C H 0.2282 0.4241 0.3745 0.153 Uiso 1 1 calc R . .
C23 C 0.34648(19) 0.4412(2) 0.7837(3) 0.0739(9) Uani 1 1 d . . .
C24 C 0.34269(19) 0.4310(2) 0.8788(3) 0.0741(9) Uani 1 1 d . . .
C25 C 0.3430(2) 0.4229(2) 0.9911(3) 0.0769(10) Uani 1 1 d . . .
C26 C 0.4048(2) 0.4552(2) 1.0454(3) 0.0847(11) Uani 1 1 d . . .
H26 H 0.4467 0.4837 1.0075 0.102 Uiso 1 1 calc R . .
C27 C 0.4071(2) 0.4469(2) 1.1561(4) 0.0902(12) Uani 1 1 d . . .
H27 H 0.4507 0.4684 1.1919 0.108 Uiso 1 1 calc R . .
C28 C 0.3487(3) 0.4089(3) 1.2118(3) 0.0890(12) Uani 1 1 d . . .
H28 H 0.3514 0.4047 1.2870 0.107 Uiso 1 1 calc R . .
C29 C 0.2831(2) 0.3750(2) 1.1614(3) 0.0816(11) Uani 1 1 d . . .
C30 C 0.2218(2) 0.3340(2) 1.2178(3) 0.0836(11) Uani 1 1 d . . .
H30 H 0.2242 0.3291 1.2929 0.100 Uiso 1 1 calc R . .
C31 C 0.1564(2) 0.2995(2) 1.1675(3) 0.0819(10) Uani 1 1 d . . .
C32 C 0.0936(2) 0.2580(3) 1.2252(3) 0.0876(11) Uani 1 1 d . . .
H32 H 0.0956 0.2541 1.3006 0.105 Uiso 1 1 calc R . .
C33 C 0.0314(3) 0.2241(3) 1.1755(4) 0.1004(14) Uani 1 1 d . . .
H33 H -0.0099 0.1968 1.2156 0.120 Uiso 1 1 calc R . .
C34 C 0.0281(2) 0.2294(3) 1.0646(3) 0.0893(12) Uani 1 1 d . . .
H34 H -0.0156 0.2045 1.0298 0.107 Uiso 1 1 calc R . .
C35 C 0.0869(2) 0.2699(2) 1.0042(3) 0.0756(9) Uani 1 1 d . . .
C36 C 0.1524(2) 0.3055(2) 1.0549(3) 0.0757(9) Uani 1 1 d . . .
C37 C 0.2145(2) 0.3464(2) 0.9973(3) 0.0729(9) Uani 1 1 d . . .
H37 H 0.2122 0.3509 0.9221 0.087 Uiso 1 1 calc R . .
C38 C 0.2794(2) 0.3806(2) 1.0481(3) 0.0748(9) Uani 1 1 d . . .
C39 C 0.09420(18) 0.45790(18) 0.1803(3) 0.0712(9) Uani 1 1 d . . .
H39A H 0.1004 0.4184 0.1589 0.085 Uiso 1 1 calc R . .
H39B H 0.0524 0.4529 0.1437 0.085 Uiso 1 1 calc R . .
C41 C 0.21664(18) 0.52744(19) 0.1654(3) 0.0694(9) Uani 1 1 d . . .
C43 C 0.27566(18) 0.59923(18) 0.1547(3) 0.0682(9) Uani 1 1 d . . .
C44 C 0.26582(18) 0.65681(18) 0.1557(3) 0.0676(9) Uani 1 1 d . . .
H44 H 0.2201 0.6502 0.1570 0.081 Uiso 1 1 calc R . .
O46 O 0.5070(3) 0.6387(3) 0.7759(4) 0.103(2) Uani 0.610(9) 1 d PD A 1
C45 C 0.4590(6) 0.6573(7) 0.7320(9) 0.135(4) Uani 0.610(9) 1 d PD A 1
C47 C 0.5263(6) 0.6645(6) 0.8806(8) 0.103(2) Uiso 0.610(9) 1 d PD A 1
C48 C 0.5127(16) 0.7250(10) 0.8872(11) 0.257(18) Uani 0.610(9) 1 d P A 1
C49 C 0.4503(9) 0.6990(9) 0.8300(16) 0.144(6) Uani 0.610(9) 1 d P A 1
O47A O 0.4909(7) 0.6128(9) 0.8942(15) 0.181(7) Uani 0.390(9) 1 d PD A 2
C45A C 0.5245(8) 0.7221(8) 0.830(2) 0.117(5) Uani 0.390(9) 1 d P A 2
C47A C 0.5523(8) 0.6784(8) 0.8855(13) 0.103(2) Uiso 0.390(9) 1 d PD A 2
C48A C 0.4280(7) 0.6132(10) 0.8754(18) 0.144(7) Uani 0.390(9) 1 d PD A 2
C49A C 0.460(3) 0.6858(19) 0.889(4) 0.20(2) Uani 0.390(9) 1 d P A 2
O50 O 0.3333 0.6667 0.6281(7) 0.123(6) Uani 0.57(2) 3 d SP . 1
O51A O 0.2763(10) 0.5956(9) 0.4464(16) 0.088(3) Uiso 0.142(7) 1 d PD . 2
C50A C 0.3333 0.6667 0.437(2) 0.138(10) Uiso 0.43(2) 3 d SPD . 2
C51 C 0.3940(11) 0.6748(12) 0.5758(18) 0.128(6) Uiso 0.382(14) 1 d P . 1
C52 C 0.3729(8) 0.6736(7) 0.4559(10) 0.088(3) Uiso 0.382(14) 1 d P . 1
C52A C 0.2741(19) 0.5858(15) 0.5622(19) 0.088(3) Uiso 0.142(7) 1 d PD . 2
C53A C 0.298(3) 0.6561(19) 0.619(3) 0.137(18) Uiso 0.142(7) 1 d PD . 2
C54A C 0.356(2) 0.7074(17) 0.541(3) 0.138(10) Uiso 0.142(7) 1 d PD . 2
O61 O 0.0904(3) 0.0955(3) 0.1175(5) 0.0535(15) Uani 0.33 1 d P B 1
C62 C 0.0923(4) 0.0608(4) 0.1412(6) 0.0737(17) Uani 0.613(10) 1 d P B 1
C65 C 0.0000 0.0000 0.123(7) 0.0737(17) Uani 0.053(15) 3 d SP . 1
C66 C 0.0246(3) 0.0058(7) 0.3494(5) 0.0737(17) Uani 0.423(8) 1 d P . 1
C69 C 0.1068(8) 0.0513(8) 0.1809(12) 0.0737(17) Uani 0.280(10) 1 d P B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_radiation_wavelength
0.71073
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C41 O40 C39 115.9(3) . .
C2 C1 C35 174.0(4) . .
C1 C2 C3 174.5(4) . .
C8 C3 C4 118.8(3) . .
C8 C3 C2 122.2(3) . .
C4 C3 C2 119.0(3) . .
C5 C4 C3 121.3(3) . .
C4 C5 C6 118.6(3) . .
C4 C5 C9 121.7(4) . .
C6 C5 C9 119.6(3) . .
C5 C6 C7 122.2(3) . .
C8 C7 C6 117.8(3) . .
C8 C7 C10 121.9(3) . .
C6 C7 C10 120.3(3) . .
C7 C8 C3 121.2(3) . .
C11 C10 C15 118.7(3) . 3_565
C11 C10 C7 120.1(3) . .
C15 C10 C7 121.1(3) 3_565 .
C12 C11 C10 120.9(3) . .
C11 C12 C13 119.4(3) . 3_565
C11 C12 C39 120.7(3) . .
C13 C12 C39 119.8(3) 3_565 .
C12 C13 C14 121.9(3) 2_665 .
C13 C14 C15 117.7(3) . .
C13 C14 C16 120.6(3) . .
C15 C14 C16 121.6(3) . .
C10 C15 C14 121.3(3) 2_665 .
C17 C16 C21 117.1(3) . .
C17 C16 C14 120.1(3) . .
C21 C16 C14 122.8(3) . .
C16 C17 C18 122.3(4) . .
C19 C18 C17 118.9(3) . .
C19 C18 C22 120.9(4) . .
C17 C18 C22 120.0(4) . .
C18 C19 C20 120.5(4) . .
C19 C20 C21 119.6(3) . .
C19 C20 C23 119.5(3) . .
C21 C20 C23 120.9(3) . .
C20 C21 C16 121.6(3) . .
C24 C23 C20 174.7(4) . .
C23 C24 C25 176.1(4) . .
C26 C25 C24 119.5(4) . .
C26 C25 C38 119.8(4) . .
C24 C25 C38 120.7(3) . .
C25 C26 C27 120.9(4) . .
C28 C27 C26 120.8(4) . .
C27 C28 C29 121.3(4) . .
C30 C29 C28 122.2(4) . .
C30 C29 C38 118.6(4) . .
C28 C29 C38 119.1(4) . .
C29 C30 C31 122.3(3) . .
C30 C31 C36 119.2(4) . .
C30 C31 C32 122.4(3) . .
C36 C31 C32 118.5(4) . .
C33 C32 C31 121.7(4) . .
C32 C33 C34 119.4(4) . .
C35 C34 C33 121.8(4) . .
C34 C35 C36 119.5(3) . .
C34 C35 C1 119.0(4) . .
C36 C35 C1 121.5(3) . .
C37 C36 C35 122.1(3) . .
C37 C36 C31 118.7(4) . .
C35 C36 C31 119.1(4) . .
C38 C37 C36 121.7(3) . .
C37 C38 C29 119.4(4) . .
C37 C38 C25 122.6(3) . .
C29 C38 C25 118.0(4) . .
O40 C39 C12 109.6(3) . .
O42 C41 O40 123.4(3) . .
O42 C41 C43 123.8(3) . .
O40 C41 C43 112.8(3) . .
C44 C43 C44 120.1(3) . 2_665
C44 C43 C41 121.6(3) . .
C44 C43 C41 117.9(3) 2_665 .
C43 C44 C43 119.9(3) . 3_565
C47 O46 C45 111.0(7) . .
O46 C45 C49 101.2(9) . .
O46 C47 C48 104.9(10) . .
C49 C48 C47 101.5(12) . .
C48 C49 C45 104.4(14) . .
C47A O47A C48A 115.1(15) . .
C49A C45A C47A 91(2) . .
O47A C47A C45A 101.5(13) . .
C49A C48A O47A 93(3) . .
C48A C49A C45A 112(2) . .
C51 O50 C51 100.6(12) 2_665 3_565
C51 O50 C51 100.6(12) 2_665 .
C51 O50 C51 100.6(12) 3_565 .
C50A O51A C52A 100.8(16) . .
C50A O51A C54A 60.0(16) . 2_665
C52A O51A C54A 49(2) . 2_665
C50A O51A C54A 52.2(15) . 3_565
C52A O51A C54A 54(2) . 3_565
C54A O51A C54A 45(2) 2_665 3_565
O51A C50A O51A 119.4(3) 3_565 .
O51A C50A O51A 119.4(3) 3_565 2_665
O51A C50A O51A 119.4(3) . 2_665
O51A C50A C54A 79(3) 3_565 2_665
O51A C50A C54A 64(2) . 2_665
O51A C50A C54A 115.3(16) 2_665 2_665
O51A C50A C54A 64(2) 3_565 .
O51A C50A C54A 115.3(16) . .
O51A C50A C54A 79(3) 2_665 .
C54A C50A C54A 53(2) 2_665 .
O51A C50A C54A 115.3(16) 3_565 3_565
O51A C50A C54A 79(3) . 3_565
O51A C50A C54A 64(2) 2_665 3_565
C54A C50A C54A 53(2) 2_665 3_565
C54A C50A C54A 53(2) . 3_565
O50 C51 C52 100.4(14) . .
C52 C52 C52 60.003(6) 3_565 2_665
C52 C52 C51 103.5(9) 3_565 .
C52 C52 C51 105.5(10) 2_665 .
C54A C52A O51A 70.1(19) 2_665 .
C54A C52A C53A 39(2) 2_665 .
O51A C52A C53A 109.5(19) . .
C54A C52A C54A 56(3) 2_665 3_565
O51A C52A C54A 76.6(16) . 3_565
C53A C52A C54A 64(2) . 3_565
C54A C52A C53A 65(3) 2_665 2_665
O51A C52A C53A 112(2) . 2_665
C53A C52A C53A 46(4) . 2_665
C54A C52A C53A 36.3(19) 3_565 2_665
C54A C53A C53A 97(4) 2_665 3_565
C54A C53A C53A 89(5) 2_665 2_665
C53A C53A C53A 60.00(2) 3_565 2_665
C54A C53A C52A 55(4) 2_665 .
C53A C53A C52A 121(4) 3_565 .
C53A C53A C52A 69(4) 2_665 .
C54A C53A C54A 59(3) 2_665 .
C53A C53A C54A 39(2) 3_565 .
C53A C53A C54A 72(3) 2_665 .
C52A C53A C54A 100.8(18) . .
C54A C53A C52A 71(4) 2_665 3_565
C53A C53A C52A 65(3) 3_565 3_565
C53A C53A C52A 118(3) 2_665 3_565
C52A C53A C52A 126(3) . 3_565
C54A C53A C52A 47(3) . 3_565
C54A C53A C54A 55(3) 2_665 3_565
C53A C53A C54A 63(3) 3_565 3_565
C53A C53A C54A 35.9(18) 2_665 3_565
C52A C53A C54A 59(2) . 3_565
C54A C53A C54A 49.6(18) . 3_565
C52A C53A C54A 95(3) 3_565 3_565
C53A C54A C52A 86(3) 3_565 3_565
C53A C54A C54A 89(4) 3_565 2_665
C52A C54A C54A 74(5) 3_565 2_665
C53A C54A C54A 82(4) 3_565 3_565
C52A C54A C54A 132(5) 3_565 3_565
C54A C54A C54A 59.997(7) 2_665 3_565
C53A C54A C50A 143(5) 3_565 .
C52A C54A C50A 107(4) 3_565 .
C54A C54A C50A 63.4(11) 2_665 .
C54A C54A C50A 63.4(11) 3_565 .
C53A C54A C53A 52(6) 3_565 .
C52A C54A C53A 67(3) 3_565 .
C54A C54A C53A 38.6(17) 2_665 .
C54A C54A C53A 69(2) 3_565 .
C50A C54A C53A 101.1(16) . .
C53A C54A C52A 73(5) 3_565 2_665
C52A C54A C52A 158(3) 3_565 2_665
C54A C54A C52A 110(5) 2_665 2_665
C54A C54A C52A 51(5) 3_565 2_665
C50A C54A C52A 93(3) . 2_665
C53A C54A C52A 101(4) . 2_665
C53A C54A O51A 146(6) 3_565 3_565
C52A C54A O51A 61(3) 3_565 3_565
C54A C54A O51A 79(4) 2_665 3_565
C54A C54A O51A 117(2) 3_565 3_565
C50A C54A O51A 56.0(14) . 3_565
C53A C54A O51A 107(3) . 3_565
C52A C54A O51A 141(3) 2_665 3_565
C53A C54A C53A 47(5) 3_565 2_665
C52A C54A C53A 111(4) 3_565 2_665
C54A C54A C53A 61(2) 2_665 2_665
C54A C54A C53A 36(2) 3_565 2_665
C50A C54A C53A 97(3) . 2_665
C53A C54A C53A 44(3) . 2_665
C52A C54A C53A 57(2) 2_665 2_665
O51A C54A C53A 140(3) 3_565 2_665
C53A C54A O51A 121(5) 3_565 2_665
C52A C54A O51A 153(3) 3_565 2_665
C54A C54A O51A 100(3) 2_665 2_665
C54A C54A O51A 55(4) 3_565 2_665
C50A C54A O51A 49.1(13) . 2_665
C53A C54A O51A 124(3) . 2_665
C52A C54A O51A 49.0(19) 2_665 2_665
O51A C54A O51A 92.5(19) 3_565 2_665
C53A C54A O51A 87(3) 2_665 2_665
C62 O61 C69 17.0(7) . .
C69 C62 O61 141.8(18) . .
C69 C62 C65 113(3) . .
O61 C62 C65 94.8(14) . .
C62 C65 C62 118.5(12) . 3
C62 C65 C62 118.5(12) . 2
C62 C65 C62 118.5(12) 3 2
C66 C66 C66 59.994(5) 3 2
C62 C69 O61 21.2(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O40 C41 1.341(4) .
O40 C39 1.454(4) .
O42 C41 1.213(4) .
C1 C2 1.208(5) .
C1 C35 1.433(5) .
C2 C3 1.426(5) .
C3 C8 1.393(5) .
C3 C4 1.409(5) .
C4 C5 1.374(5) .
C5 C6 1.382(5) .
C5 C9 1.492(5) .
C6 C7 1.409(5) .
C7 C8 1.388(5) .
C7 C10 1.487(5) .
C10 C11 1.395(5) .
C10 C15 1.396(5) 3_565
C11 C12 1.380(5) .
C12 C13 1.384(5) 3_565
C12 C39 1.505(5) .
C13 C12 1.384(5) 2_665
C13 C14 1.388(5) .
C14 C15 1.406(5) .
C14 C16 1.501(5) .
C15 C10 1.396(5) 2_665
C16 C17 1.389(5) .
C16 C21 1.395(5) .
C17 C18 1.397(6) .
C18 C19 1.374(6) .
C18 C22 1.514(6) .
C19 C20 1.387(5) .
C20 C21 1.389(5) .
C20 C23 1.419(5) .
C23 C24 1.206(5) .
C24 C25 1.417(5) .
C25 C26 1.369(6) .
C25 C38 1.434(6) .
C26 C27 1.401(6) .
C27 C28 1.336(7) .
C28 C29 1.410(6) .
C29 C30 1.394(6) .
C29 C38 1.429(5) .
C30 C31 1.407(6) .
C31 C36 1.421(5) .
C31 C32 1.424(6) .
C32 C33 1.350(7) .
C33 C34 1.397(6) .
C34 C35 1.381(6) .
C35 C36 1.412(6) .
C36 C37 1.411(6) .
C37 C38 1.402(6) .
C41 C43 1.479(5) .
C43 C44 1.401(5) .
C43 C44 1.404(5) 2_665
C44 C43 1.404(5) 3_565
O46 C47 1.408(10) .
O46 C45 1.432(11) .
C45 C49 1.605(19) .
C47 C48 1.52(3) .
C48 C49 1.40(3) .
O47A C47A 1.416(16) .
O47A C48A 1.421(15) .
C45A C49A 1.44(5) .
C45A C47A 1.55(3) .
C48A C49A 1.41(4) .
O50 C51 1.43(2) 2_665
O50 C51 1.43(2) 3_565
O50 C51 1.43(2) .
O51A C50A 1.453(17) .
O51A C52A 1.462(18) .
O51A C54A 1.58(6) 2_665
O51A C54A 1.88(5) 3_565
C50A O51A 1.453(17) 3_565
C50A O51A 1.453(17) 2_665
C50A C54A 1.518(19) 2_665
C50A C54A 1.518(19) .
C50A C54A 1.518(19) 3_565
C51 C52 1.57(3) .
C52 C52 1.41(3) 3_565
C52 C52 1.41(3) 2_665
C52A C54A 1.27(7) 2_665
C52A C53A 1.547(19) .
C52A C54A 1.57(7) 3_565
C52A C53A 1.59(6) 2_665
C53A C54A 0.98(4) 2_665
C53A C53A 1.23(10) 3_565
C53A C53A 1.23(10) 2_665
C53A C54A 1.56(2) .
C53A C52A 1.59(6) 3_565
C53A C54A 1.66(6) 3_565
C54A C53A 0.98(4) 3_565
C54A C52A 1.27(7) 3_565
C54A C54A 1.36(5) 2_665
C54A C54A 1.36(5) 3_565
C54A C52A 1.57(7) 2_665
C54A O51A 1.58(6) 3_565
C54A C53A 1.66(6) 2_665
C54A O51A 1.88(5) 2_665
O61 C62 0.844(9) .
O61 C69 1.44(2) .
C62 C69 0.680(15) .
C62 C65 1.817(13) .
C65 C62 1.818(13) 3
C65 C62 1.818(13) 2
C66 C66 0.856(15) 3
C66 C66 0.856(15) 2
